4-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]propoxy]benzonitrile

C17H21N3O2 — CID 60500512

IUPAC4-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]propoxy]benzonitrile
SMILESCc1noc(C)c1CN(C)CCCOc1ccc(C#N)cc1
InChIInChI=1S/C17H21N3O2/c1-13-17(14(2)22-19-13)12-20(3)9-4-10-21-16-7-5-15(11-18)6-8-16/h5-8H,4,9-10,12H2,1-3H3
InChIKeyCHXVMADSKAGNEZ-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.06
Rot. Bonds7

About 4-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]propoxy]benzonitrile

4-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]propoxy]benzonitrile (PubChem CID 60500512) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]propoxy]benzonitrile
PubChem CID60500512
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name4-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]propoxy]benzonitrile
SMILESCc1noc(C)c1CN(C)CCCOc1ccc(C#N)cc1
InChIInChI=1S/C17H21N3O2/c1-13-17(14(2)22-19-13)12-20(3)9-4-10-21-16-7-5-15(11-18)6-8-16/h5-8H,4,9-10,12H2,1-3H3
InChIKeyCHXVMADSKAGNEZ-UHFFFAOYSA-N
XLogP3.06
TPSA62.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]propoxy]benzonitrile?
The IUPAC name of 4-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]propoxy]benzonitrile (CID 60500512) is 4-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]propoxy]benzonitrile.
What is the SMILES notation for 4-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]propoxy]benzonitrile?
The canonical SMILES for 4-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]propoxy]benzonitrile is Cc1noc(C)c1CN(C)CCCOc1ccc(C#N)cc1.
What is the InChIKey of 4-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]propoxy]benzonitrile?
The InChIKey is CHXVMADSKAGNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-13-17(14(2)22-19-13)12-20(3)9-4-10-21-16-7-5-15(11-18)6-8-16/h5-8H,4,9-10,12H2,1-3H3.
What are the key properties of 4-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]propoxy]benzonitrile?
4-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]propoxy]benzonitrile has a molecular weight of 299.37 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]propoxy]benzonitrile is sourced from PubChem (CID 60500512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).